| 西替利嗪及其盐酸盐电子结构及CD谱的理论解析 |
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| 引用本文： | 蒋君好,张海东,蒋启华,邓萍.西替利嗪及其盐酸盐电子结构及CD谱的理论解析[J].计算机与应用化学,2011,28(10). |
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| 作者姓名： | 蒋君好 张海东 蒋启华 邓萍 |
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| 作者单位： | 1. 重庆医科大学药学院,重庆,400016
2. 重庆工商大学废油资源化技术与装备教育部工程研究中心,重庆,400067 |
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| 摘 要： | 采用量子化学密度泛函理论在B3LYP/6-31++G~(**)水平上对西替利嗪及其盐酸盐分子几何构型进行了优化;在优化的基础上进行红外光谱(IR)、振动圆二色谱(VCD)、紫外光谱(UV)和电子圆二色谱(ECD)研究。计算结果表明:盐酸盐中Cl~-与季胺N~+之间的静电吸引作用可能通过Cl…H—N氢键作用进行传递。涉及到或者靠近手性中心的振动在VCD谱上表现出强的Cotton效应;远离手性中心的振动,尽管在IR谱上出现较强的吸收,在VCD谱上也可能不产生Cotton效应。ECD谱分析发现,涉及到手性中心的电子跃迁,在ECD谱上产生Cotton效应。
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| 关 键 词： | 西替利嗪 电子结构 圆二色谱 理论研究 |
Theoretical analysis of the structures and CD spectra of cetirizine and its hydrochloride |
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| Jiang Junhao,Zhang Haidong,Jiang Qihua,Deng Ping.Theoretical analysis of the structures and CD spectra of cetirizine and its hydrochloride[J].Computers and Applied Chemistry,2011,28(10). |
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| Authors: | Jiang Junhao Zhang Haidong Jiang Qihua Deng Ping |
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| Affiliation: | Jiang Junhao~1,Zhang Haidong~2,Jiang Qihua~1 and Deng Ping~(1*) (1.School of Pharmacy,Chongqing Medical University,Chongqing,400016,China) (2.Engineering Research Centre for Waste Oil Recovery Technology and Equipment,Ministry of Education,Chongqing Technology and Business University,400067,China) |
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| Abstract: | The geometries of cetirizine and its hydrochloride were optimized using density functional theory(DFT) and time-dependent density functional theory(TD-DFT) at the B3LYP/6-31++G~(**) level.Based on the optimized geometries,Infrared(IR) spectra,Vibrational Circular Dichroism(VCD) spectra,Ultraviolet absorption(UV) spectra and Electronic Circular Dichroism(ECD) spectra of the compounds were calculated with the same functional and basis sets.The results demonstrate that the electrostatic attraction between Cl~-... |
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| Keywords: | cetirizine electronic structure circular dichroism spectra theoretical analysis |
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